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Receptor
PDB id Resolution Class Description Source Keywords
6F9G 2.39 Å NON-ENZYME: OTHER LIGAND BINDING DOMAIN OF P. PUTIDA KT2440 POLYAMINE CHEMOREC MCPU IN COMPLEX PUTRESCINE. PSEUDOMONAS PUTIDA KT2440 LIGAND BINDING DOMAIN SIGNALING PROTEIN CHEMOTACTIC TRANSD
Ref.: STRUCTURAL BASIS FOR POLYAMINE BINDING AT THE DCACH OF THE MCPU CHEMORECEPTOR FROM PSEUDOMONAS PUTIDA. J. MOL. BIOL. V. 430 1950 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL D:403;
A:402;
E:402;
D:404;
E:403;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
PUT C:401;
E:401;
D:401;
A:401;
B:401;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
Kd = 2 uM
88.151 C4 H12 N2 C(CCN...
ACT C:402;
D:402;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6F9G 2.39 Å NON-ENZYME: OTHER LIGAND BINDING DOMAIN OF P. PUTIDA KT2440 POLYAMINE CHEMOREC MCPU IN COMPLEX PUTRESCINE. PSEUDOMONAS PUTIDA KT2440 LIGAND BINDING DOMAIN SIGNALING PROTEIN CHEMOTACTIC TRANSD
Ref.: STRUCTURAL BASIS FOR POLYAMINE BINDING AT THE DCACH OF THE MCPU CHEMORECEPTOR FROM PSEUDOMONAS PUTIDA. J. MOL. BIOL. V. 430 1950 2018
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 6F9G Kd = 2 uM PUT C4 H12 N2 C(CCN)CN
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 6F9G Kd = 2 uM PUT C4 H12 N2 C(CCN)CN
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 6F9G Kd = 2 uM PUT C4 H12 N2 C(CCN)CN
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PUT; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 PUT 1 1
2 13D 0.666667 0.8
3 N2P 0.636364 0.947368
4 16D 0.636364 0.9
5 DIA 0.583333 0.9
6 AML 0.5 0.652174
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6F9G; Ligand: PUT; Similar sites found with APoc: 66
This union binding pocket(no: 1) in the query (biounit: 6f9g.bio3) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 3VHE 42Q 1.86916
2 6DXS HJ7 1.86916
3 1TFZ 869 2.18069
4 5X8G S0N 2.18069
5 4B7X NAP 2.18069
6 4TXJ THM 2.36486
7 3JRS A8S 2.40385
8 2QUN FUD 2.41379
9 6CEP NAD 2.49221
10 6CEP OXM 2.49221
11 5KD6 LBU 2.49221
12 3T4L ZEA 2.59259
13 4JGP PYR 2.76498
14 2BR6 HSL 2.77778
15 5KR7 6X9 2.80374
16 1SQI 869 2.80374
17 1F52 ADP 2.80374
18 5A3T MMK 2.80374
19 3VX3 ADP 2.82258
20 3BXO UPP 2.92887
21 1TXR BES 3.01003
22 1I82 BGC BGC 3.11526
23 5LI9 ACP 3.11526
24 4MGB XDH 3.13725
25 3KDJ A8S 3.16456
26 4EWH T77 3.27273
27 1QIN GIP 3.27869
28 6EL3 NAP 3.42679
29 2NVA PL2 3.42679
30 3HX3 RET 3.48101
31 5F7U GLC GLC 3.73832
32 5FLJ QUE 3.76344
33 4NG2 OHN 3.80435
34 6GWR FEW 3.80952
35 5XVG 8FX 4.04984
36 4Q0P 0MK 4.23077
37 1ZB6 DIN 4.23453
38 1ZB6 GST 4.23453
39 1VL8 NAP 4.49438
40 2VHA GLU 4.52962
41 5EW0 3C7 4.70085
42 4CNO 9PY 4.7619
43 4MXP DB4 4.98442
44 3NNT DQA 5.07246
45 1HG4 LPP 5.37634
46 3LGG CFE 5.60748
47 2FB3 GTP 5.919
48 4NNB OAA 6.23053
49 5YZ2 AMP 6.25
50 3SAO NKN 6.25
51 4OHU NAD 6.57439
52 4OHU 2TK 6.57439
53 3VSV XYP 6.85358
54 3UG4 AHR 7.16511
55 2CJF RP4 8.28025
56 4K3H 1OM 9.32203
57 2RHW C0E 10.9541
58 2OAZ I96 11.838
59 5UR6 8KM 12.1547
60 4NTM 2K8 14.0496
61 2R40 EPH 14.0684
62 1W85 TDP 14.2857
63 4BG1 IVL 14.9533
64 4BG1 OGA 14.9533
65 5AVF TAU 20.6226
66 3ZC7 ATP 36.5079
Pocket No.: 2; Query (leader) PDB : 6F9G; Ligand: PUT; Similar sites found with APoc: 92
This union binding pocket(no: 2) in the query (biounit: 6f9g.bio5) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 1X0P FAD None
2 2OFV 242 1.08303
3 4CSV STI 1.09091
4 5KF9 ACO 1.24611
5 1LDN NAD 1.58228
6 4IJP 1EH 1.86916
7 3C0G 3AM 1.86916
8 3HF3 FMN 1.86916
9 1QG6 NAD 1.91571
10 1QG6 TCL 1.91571
11 5HCV 60R 1.94553
12 5BRE 4UZ 2.18069
13 3COW 52H 2.32558
14 4ASE AV9 2.49221
15 2GMH UQ5 2.49221
16 2GMH FAD 2.49221
17 4R1S NAP 2.49221
18 2QK4 ATP 2.49221
19 5KD6 6C7 2.49221
20 2Z3N PHE ARG TYR LEU GLY 2.57511
21 2ZYJ PGU 2.80374
22 6C6O ENG 2.80374
23 6ES0 BW8 2.83912
24 4R57 ACO 2.84091
25 9ABP GAL 2.94118
26 9ABP GLA 2.94118
27 1W2D ADP 3.01887
28 1W2D 4IP 3.01887
29 3AWJ COA 3.11526
30 3EBL GA4 3.42679
31 6GQM F8H 3.42679
32 1GR0 NAD 3.42679
33 2PUL ACP 3.42679
34 1ZTH ADP 3.48837
35 1ZP9 ATP 3.48837
36 4U0I 0LI 3.49206
37 1CX4 CMP 3.60656
38 5MBC FMN 3.73832
39 3KN5 ANP 3.73832
40 4Z87 5GP 3.73832
41 5NGL NOJ BGC 3.73832
42 4C0R GDS 4.03226
43 5WX3 COA 4.04984
44 4N70 2HX 4.04984
45 3DRG ARG PRO PRO GLY PHE SER PRO PHE ALA 4.04984
46 1GQG DCD 4.04984
47 3Q9O NAD 4.04984
48 3WH2 FLC 4.08163
49 3CY2 MB9 4.14013
50 5CFQ 1SY 4.27807
51 4KXL 6C6 4.36137
52 2X05 X05 4.36137
53 1GT4 UNA 4.40252
54 1B4P GPS 4.60829
55 6FTB M0E 4.7619
56 5HW4 SAM 4.83871
57 5ZFJ 9BF 4.84582
58 2V77 PAY 4.85437
59 5ZCT ANP 4.90196
60 3N0Y APC 5.02793
61 1QY1 PRZ 5.17241
62 5JAQ NAI 5.60748
63 2WW4 ADP 5.65371
64 5Y80 IRE 6.08108
65 1WK9 TSB 6.16438
66 1VGR COA 6.23053
67 2FTB OLA 6.4
68 3ITA AIC 6.54206
69 3BF1 PAU 6.82731
70 3BF1 ADP 6.82731
71 3W9Z FMN 6.85358
72 1UPR 4IP 7.31707
73 3HZT J60 7.47664
74 1JNQ EGT 7.47664
75 2Q16 ITT 8.21918
76 1U3R 338 8.29876
77 1EC9 XYH 8.41121
78 5I0U DCY 9
79 5W10 CMP 9.23077
80 3FW4 CAQ 9.55056
81 2CHG ANP 9.73451
82 2OX9 GAL NAG FUC 10
83 1DZK PRZ 10.1911
84 6C1S EFV 10.2804
85 4W9H 3JF 10.4938
86 5NVX 4YY 10.4938
87 4BKS X6C 10.4938
88 4RJK TPP 10.5919
89 4US3 TRP 11.215
90 2GAG FAD 16.1616
91 1PZL MYR 17.2996
92 2MSB NAG BMA MAN MAN MAN MAN MAN 22.6087
Pocket No.: 3; Query (leader) PDB : 6F9G; Ligand: PUT; Similar sites found with APoc: 30
This union binding pocket(no: 3) in the query (biounit: 6f9g.bio4) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1FDQ HXA None
2 5O4F 8VE 1.55039
3 1Q23 FUA 1.82648
4 4U82 FPS 2.34375
5 2CXG GLC G6D ACI GLC 2.49221
6 2ZB3 NDP 3.42679
7 1OPB RET 3.73134
8 5NUF NAD 4.36137
9 1JJE BYS 4.5045
10 5BO9 CSF 5.26316
11 4JGX PLM 5.42636
12 3DLG GWE 5.60748
13 5XWV 8H6 5.919
14 5XWV NDP 5.919
15 5XNC N4P 5.919
16 4M26 ZZU 5.919
17 4M26 SIN 5.919
18 4JYD SAH 6.32184
19 4XPQ FUL 6.85358
20 4AT3 LTI 7.02341
21 2A92 NAI 7.16511
22 3ILR SGN 7.2973
23 3ILR IXD 7.2973
24 5E2N V14 7.60456
25 4JD3 PLM 8.41121
26 1MEX RAC 8.83721
27 3VZ3 SSN 9.34579
28 6HLY G9Z 12.4611
29 5TFZ 7BC 12.6667
30 6BE3 NAG 14.978
Pocket No.: 4; Query (leader) PDB : 6F9G; Ligand: PUT; Similar sites found with APoc: 31
This union binding pocket(no: 4) in the query (biounit: 6f9g.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 3IU9 T07 1.38889
2 4MO2 FAD 1.55763
3 4MP8 MLI 1.86916
4 4MP8 NAD 1.86916
5 4HBM 0Y7 2.5
6 1UNB PN1 2.57235
7 1UNB AKG 2.57235
8 4K39 SAM 3.11526
9 5FD0 NAG 3.11526
10 4UHL VFV 3.11526
11 3ZXK AHR XYP XYP XYP 3.42679
12 1F0X FAD 3.73832
13 1Z41 FMN 3.73832
14 4L9Z COA 3.83481
15 4L9Z OXL 3.83481
16 4D42 NAP 3.90071
17 4D42 W0I 3.90071
18 3GIQ G01 4.36137
19 5H62 UDP 4.6729
20 3STD MQ0 4.84848
21 4JSR 1NQ 4.91228
22 5KBZ 3B2 5.919
23 5A7V MAN 6.23053
24 4Z28 BTN 6.71642
25 5A6N U7E 8.12721
26 5LRT ADP 8.41121
27 3WQQ NDP 8.41121
28 3WQQ IB3 8.41121
29 2P7Q GG6 9.02256
30 5XXH E0D 10.5263
31 4DM8 REA 11.985
Pocket No.: 5; Query (leader) PDB : 6F9G; Ligand: PUT; Similar sites found with APoc: 17
This union binding pocket(no: 5) in the query (biounit: 6f9g.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 2WSB NAD 1.1811
2 3TFJ THG 1.24611
3 5K0A FAD 2.49221
4 5F33 PGH 2.95082
5 1MFD GLA MMA ABE 3.19635
6 5XQW 8EU 3.31754
7 3E2M E2M 3.78378
8 4QDC ASD 4.04984
9 6HDT BTN 4.51128
10 3TMK T5A 4.62963
11 5BVE 4VG 4.6729
12 4YRY NAD 5.07246
13 5WA9 9ZD 5.42636
14 1Z2P I3S 7.78816
15 1Z2P ACP 7.78816
16 1W62 PYC 8.09969
17 3GYT DL4 15.9836
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